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Geometry for CH2ClCHClCH3 (Propane, 1,2-dichloro-) 1A C1

1910171554
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3 INChIKey=KNKRKFALVUDBJE-UHFFFAOYSA-N

BLYP/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5287 -0.6870 0.3494   0.5398 -0.6790 0.3480
Cl2 -2.3501 -0.1964 -0.0798   2.3525 -0.1613 -0.0860
H3 -0.4315 -1.7180 -0.0046   0.4571 -1.7113 -0.0057
H4 -0.4656 -0.6299 1.4421   0.4787 -0.6228 1.4409
C5 0.4249 0.2746 -0.3513   -0.4298 0.2682 -0.3502
H6 0.3345 0.2049 -1.4429   -0.3413 0.1998 -1.4420
Cl7 2.1959 -0.5048 -0.0206   -2.1882 -0.5374 -0.0148
C8 0.4261 1.7162 0.1507   -0.4513 1.7097 0.1518
H9 -0.5588 2.1698 -0.0552   0.5262 2.1779 -0.0567
H10 0.6107 1.7595 1.2361   -0.6336 1.7503 1.2376
H11 1.1975 2.3095 -0.3618   -1.2328 2.2914 -0.3587
Atom - Atom Distances (Å)
  C1 Cl2 H3 H4 C5 H6 Cl7 C8 H9 H10 H11
C1 1.9345 1.0944 1.0961 1.5248 2.1801 2.7557 2.5936 2.8854 2.8408 3.5306
Cl2 1.9345 2.4499 2.4608 2.8277 3.0374 4.5568 3.3791 2.9678 3.7846 4.3525
H3 1.0944 2.4499 1.8106 2.1963 2.5205 2.8941 3.5430 3.8902 3.8364 4.3591
H4 1.0961 2.4608 1.8106 2.1971 3.1081 3.0396 2.8226 3.1763 2.6287 3.8289
C5 1.5248 2.8277 2.1963 2.1971 1.0976 1.9630 1.5265 2.1557 2.1815 2.1767
H6 2.1801 3.0374 2.5205 3.1081 1.0976 2.4478 2.1983 2.5660 3.1097 2.5186
Cl7 2.7557 4.5568 2.8941 3.0396 1.9630 2.4478 2.8450 3.8397 3.0363 3.0055
C8 2.5936 3.3791 3.5430 2.8226 1.5265 2.1983 2.8450 1.1037 1.1018 1.0999
H9 2.8854 2.9678 3.8902 3.1763 2.1557 2.5660 3.8397 1.1037 1.7899 1.7884
H10 2.8408 3.7846 3.8364 2.6287 2.1815 3.1097 3.0363 1.1018 1.7899 1.7889
H11 3.5306 4.3525 4.3591 3.8289 2.1767 2.5186 3.0055 1.0999 1.7884 1.7889
Maximum atom distance is 4.5568Å between atoms Cl2 and Cl7.
picture of Propane, 1,2-dichloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 Cl7 103.677 C1 C5 C8 116.422
Cl2 C1 C5 109.082 Cl7 C5 C8 108.590
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H6 111.435 Cl2 C1 H3 104.525
Cl2 C1 H4 105.200 H3 C1 H4 111.498
H3 C1 C5 112.951 H4 C1 C5 112.907
C5 C8 H9 109.025 C5 C8 H10 111.175
C5 C8 H11 110.900 H6 C5 Cl7 102.509
H6 C5 C8 112.778 H9 C8 H10 108.493
H9 C8 H11 108.495 H10 C8 H11 108.682

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.